Showing NP-Card for Hypsiziprenol-A14 (NP0001825)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:45:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001825 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hypsiziprenol-A14 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hypsiziprenol-A14 is found in Hypsizygus marmoreus. Based on a literature review very few articles have been published on (6E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-1,6,54-triene-3,11,15,19,23,27,31,35,39,43,47,51-dodecol. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001825 (Hypsiziprenol-A14)
Mrv1652307012117063D
218217 0 0 0 0 999 V2000
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45156 1 0 0 0 0
46157 1 0 0 0 0
47158 1 0 0 0 0
47159 1 0 0 0 0
48160 1 0 0 0 0
48161 1 0 0 0 0
49162 1 0 0 0 0
49163 1 0 0 0 0
51164 1 0 0 0 0
51165 1 0 0 0 0
51166 1 0 0 0 0
52167 1 0 0 0 0
53168 1 0 0 0 0
53169 1 0 0 0 0
54170 1 0 0 0 0
54171 1 0 0 0 0
55172 1 0 0 0 0
55173 1 0 0 0 0
57174 1 0 0 0 0
57175 1 0 0 0 0
57176 1 0 0 0 0
58177 1 0 0 0 0
59178 1 0 0 0 0
59179 1 0 0 0 0
60180 1 0 0 0 0
60181 1 0 0 0 0
61182 1 0 0 0 0
61183 1 0 0 0 0
63184 1 0 0 0 0
63185 1 0 0 0 0
63186 1 0 0 0 0
64187 1 0 0 0 0
65188 1 0 0 0 0
65189 1 0 0 0 0
66190 1 0 0 0 0
66191 1 0 0 0 0
67192 1 0 0 0 0
67193 1 0 0 0 0
69194 1 0 0 0 0
69195 1 0 0 0 0
69196 1 0 0 0 0
70197 1 0 0 0 0
71198 1 0 0 0 0
71199 1 0 0 0 0
72200 1 0 0 0 0
72201 1 0 0 0 0
73202 1 0 0 0 0
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76207 1 0 0 0 0
77208 1 0 0 0 0
77209 1 0 0 0 0
78210 1 0 0 0 0
78211 1 0 0 0 0
79212 1 0 0 0 0
81213 1 0 0 0 0
81214 1 0 0 0 0
81215 1 0 0 0 0
82216 1 0 0 0 0
82217 1 0 0 0 0
82218 1 0 0 0 0
M END
3D MOL for NP0001825 (Hypsiziprenol-A14)
RDKit 3D
218217 0 0 0 0 0 0 0 0999 V2000
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1 2 2 3
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40147 1 0
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41149 1 0
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43152 1 0
43153 1 0
45154 1 0
45155 1 0
45156 1 0
46157 1 0
47158 1 0
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48161 1 0
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51164 1 0
51165 1 0
51166 1 0
52167 1 0
53168 1 0
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54170 1 0
54171 1 0
55172 1 0
55173 1 0
57174 1 0
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60180 1 0
60181 1 0
61182 1 0
61183 1 0
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64187 1 0
65188 1 0
65189 1 0
66190 1 0
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69194 1 0
69195 1 0
69196 1 0
70197 1 0
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72200 1 0
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78210 1 0
78211 1 0
79212 1 0
81213 1 0
81214 1 0
81215 1 0
82216 1 0
82217 1 0
82218 1 0
M END
3D SDF for NP0001825 (Hypsiziprenol-A14)
Mrv1652307012117063D
218217 0 0 0 0 999 V2000
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> <DATABASE_ID>
NP0001825
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H136O12/c1-17-59(5,71)34-19-32-58(4)33-20-36-61(7,73)38-22-40-63(9,75)42-24-44-65(11,77)46-26-48-67(13,79)50-28-52-69(15,81)54-30-56-70(16,82)55-29-53-68(14,80)51-27-49-66(12,78)47-25-45-64(10,76)43-23-41-62(8,74)39-21-37-60(6,72)35-18-31-57(2)3/h17,31-32,71-82H,1,18-30,33-56H2,2-16H3/b58-32+/t59-,60-,61+,62+,63-,64+,65+,66-,67+,68+,69-,70-/m1/s1
> <INCHI_KEY>
VQYRCJJCNPRIPS-MHMNSPPKSA-N
> <FORMULA>
C70H136O12
> <MOLECULAR_WEIGHT>
1169.846
> <EXACT_MASS>
1169.003179819
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
218
> <JCHEM_AVERAGE_POLARIZABILITY>
146.43696053567086
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6E,11S,15R,19S,23S,27R,31S,35R,39S,43R,47R,51S)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-1,6,54-triene-3,11,15,19,23,27,31,35,39,43,47,51-dodecol
> <JCHEM_LOGP>
11.700667542333331
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.302362233319943
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.302362233319943
> <JCHEM_PKA_STRONGEST_BASIC>
-0.004374029567217441
> <JCHEM_POLAR_SURFACE_AREA>
242.75999999999996
> <JCHEM_REFRACTIVITY>
345.8378999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6E,11S,15R,19S,23S,27R,31S,35R,39S,43R,47R,51S)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-1,6,54-triene-3,11,15,19,23,27,31,35,39,43,47,51-dodecol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001825 (Hypsiziprenol-A14)
RDKit 3D
218217 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0001825 (Hypsiziprenol-A14)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -25.144 -0.639 1.139 0.00 0.00 C+0 HETATM 2 C UNK 0 -24.256 0.260 1.519 0.00 0.00 C+0 HETATM 3 C UNK 0 -23.102 0.551 0.624 0.00 0.00 C+0 HETATM 4 C UNK 0 -23.599 0.578 -0.785 0.00 0.00 C+0 HETATM 5 O UNK 0 -22.605 1.796 1.014 0.00 0.00 O+0 HETATM 6 C UNK 0 -22.015 -0.470 0.841 0.00 0.00 C+0 HETATM 7 C UNK 0 -20.833 -0.202 -0.061 0.00 0.00 C+0 HETATM 8 C UNK 0 -19.737 -1.175 0.112 0.00 0.00 C+0 HETATM 9 C UNK 0 -18.521 -0.772 0.471 0.00 0.00 C+0 HETATM 10 C UNK 0 -18.323 0.692 0.688 0.00 0.00 C+0 HETATM 11 C UNK 0 -17.400 -1.740 0.649 0.00 0.00 C+0 HETATM 12 C UNK 0 -16.255 -1.398 -0.333 0.00 0.00 C+0 HETATM 13 C UNK 0 -16.759 -1.473 -1.738 0.00 0.00 C+0 HETATM 14 C UNK 0 -15.751 -1.204 -2.767 0.00 0.00 C+0 HETATM 15 C UNK 0 -16.536 -1.400 -4.127 0.00 0.00 C+0 HETATM 16 O UNK 0 -14.794 -2.250 -2.842 0.00 0.00 O+0 HETATM 17 C UNK 0 -15.110 0.102 -2.922 0.00 0.00 C+0 HETATM 18 C UNK 0 -14.289 0.712 -1.866 0.00 0.00 C+0 HETATM 19 C UNK 0 -13.079 -0.125 -1.451 0.00 0.00 C+0 HETATM 20 C UNK 0 -12.298 0.563 -0.348 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.795 1.915 -0.744 0.00 0.00 C+0 HETATM 22 O UNK 0 -13.296 0.824 0.645 0.00 0.00 O+0 HETATM 23 C UNK 0 -11.336 -0.332 0.333 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.259 -0.981 -0.405 0.00 0.00 C+0 HETATM 25 C UNK 0 -9.179 -0.271 -1.082 0.00 0.00 C+0 HETATM 26 C UNK 0 -8.204 0.565 -0.406 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.634 1.724 0.415 0.00 0.00 C+0 HETATM 28 O UNK 0 -7.555 1.276 -1.553 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.949 -0.087 0.191 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.183 -1.120 1.190 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.031 -1.773 1.829 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.017 -1.042 2.593 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.075 -2.145 3.243 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.478 -0.299 3.632 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.997 -0.334 1.704 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.013 0.415 2.560 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.967 1.112 1.758 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.054 0.262 0.956 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.277 -0.723 1.823 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.687 -0.462 -0.033 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.003 1.115 0.261 0.00 0.00 C+0 HETATM 42 C UNK 0 0.857 1.910 1.194 0.00 0.00 C+0 HETATM 43 C UNK 0 1.939 2.723 0.491 0.00 0.00 C+0 HETATM 44 C UNK 0 2.757 3.508 1.414 0.00 0.00 C+0 HETATM 45 C UNK 0 1.925 4.454 2.293 0.00 0.00 C+0 HETATM 46 O UNK 0 3.269 4.570 0.452 0.00 0.00 O+0 HETATM 47 C UNK 0 4.005 3.041 1.979 0.00 0.00 C+0 HETATM 48 C UNK 0 4.132 1.784 2.738 0.00 0.00 C+0 HETATM 49 C UNK 0 4.077 0.509 2.013 0.00 0.00 C+0 HETATM 50 C UNK 0 5.297 0.258 1.050 0.00 0.00 C+0 HETATM 51 C UNK 0 4.830 -1.116 0.425 0.00 0.00 C+0 HETATM 52 O UNK 0 5.372 1.172 0.082 0.00 0.00 O+0 HETATM 53 C UNK 0 6.425 -0.050 1.921 0.00 0.00 C+0 HETATM 54 C UNK 0 7.815 -0.284 1.578 0.00 0.00 C+0 HETATM 55 C UNK 0 8.326 -1.230 0.630 0.00 0.00 C+0 HETATM 56 C UNK 0 8.299 -0.945 -0.858 0.00 0.00 C+0 HETATM 57 C UNK 0 9.165 0.315 -1.001 0.00 0.00 C+0 HETATM 58 O UNK 0 7.084 -0.759 -1.431 0.00 0.00 O+0 HETATM 59 C UNK 0 8.943 -2.166 -1.495 0.00 0.00 C+0 HETATM 60 C UNK 0 9.076 -2.266 -2.933 0.00 0.00 C+0 HETATM 61 C UNK 0 9.909 -1.426 -3.801 0.00 0.00 C+0 HETATM 62 C UNK 0 11.384 -1.452 -3.636 0.00 0.00 C+0 HETATM 63 C UNK 0 11.944 -2.864 -3.848 0.00 0.00 C+0 HETATM 64 O UNK 0 11.895 -0.743 -4.784 0.00 0.00 O+0 HETATM 65 C UNK 0 11.954 -0.780 -2.464 0.00 0.00 C+0 HETATM 66 C UNK 0 13.495 -0.909 -2.436 0.00 0.00 C+0 HETATM 67 C UNK 0 13.975 -0.215 -1.196 0.00 0.00 C+0 HETATM 68 C UNK 0 15.511 -0.342 -1.096 0.00 0.00 C+0 HETATM 69 C UNK 0 15.782 -1.827 -1.050 0.00 0.00 C+0 HETATM 70 O UNK 0 15.984 0.233 -2.270 0.00 0.00 O+0 HETATM 71 C UNK 0 15.962 0.352 0.142 0.00 0.00 C+0 HETATM 72 C UNK 0 17.439 0.304 0.414 0.00 0.00 C+0 HETATM 73 C UNK 0 18.282 0.930 -0.640 0.00 0.00 C+0 HETATM 74 C UNK 0 19.782 0.849 -0.296 0.00 0.00 C+0 HETATM 75 C UNK 0 19.950 1.569 1.004 0.00 0.00 C+0 HETATM 76 O UNK 0 20.448 1.547 -1.323 0.00 0.00 O+0 HETATM 77 C UNK 0 20.184 -0.585 -0.281 0.00 0.00 C+0 HETATM 78 C UNK 0 21.629 -0.809 0.009 0.00 0.00 C+0 HETATM 79 C UNK 0 22.058 -0.347 1.331 0.00 0.00 C+0 HETATM 80 C UNK 0 22.993 0.554 1.571 0.00 0.00 C+0 HETATM 81 C UNK 0 23.353 0.952 2.954 0.00 0.00 C+0 HETATM 82 C UNK 0 23.722 1.199 0.430 0.00 0.00 C+0 HETATM 83 H UNK 0 -25.986 -0.860 1.780 0.00 0.00 H+0 HETATM 84 H UNK 0 -25.020 -1.144 0.197 0.00 0.00 H+0 HETATM 85 H UNK 0 -24.384 0.770 2.479 0.00 0.00 H+0 HETATM 86 H UNK 0 -22.959 1.241 -1.415 0.00 0.00 H+0 HETATM 87 H UNK 0 -23.727 -0.422 -1.206 0.00 0.00 H+0 HETATM 88 H UNK 0 -24.617 1.063 -0.808 0.00 0.00 H+0 HETATM 89 H UNK 0 -21.771 1.694 1.568 0.00 0.00 H+0 HETATM 90 H UNK 0 -22.448 -1.471 0.647 0.00 0.00 H+0 HETATM 91 H UNK 0 -21.673 -0.479 1.894 0.00 0.00 H+0 HETATM 92 H UNK 0 -20.521 0.837 0.006 0.00 0.00 H+0 HETATM 93 H UNK 0 -21.224 -0.352 -1.112 0.00 0.00 H+0 HETATM 94 H UNK 0 -19.920 -2.248 -0.057 0.00 0.00 H+0 HETATM 95 H UNK 0 -19.074 1.065 1.432 0.00 0.00 H+0 HETATM 96 H UNK 0 -18.361 1.221 -0.265 0.00 0.00 H+0 HETATM 97 H UNK 0 -17.307 0.835 1.147 0.00 0.00 H+0 HETATM 98 H UNK 0 -17.070 -1.744 1.685 0.00 0.00 H+0 HETATM 99 H UNK 0 -17.780 -2.746 0.387 0.00 0.00 H+0 HETATM 100 H UNK 0 -15.432 -2.102 -0.142 0.00 0.00 H+0 HETATM 101 H UNK 0 -15.932 -0.404 0.006 0.00 0.00 H+0 HETATM 102 H UNK 0 -17.689 -0.836 -1.869 0.00 0.00 H+0 HETATM 103 H UNK 0 -17.197 -2.522 -1.839 0.00 0.00 H+0 HETATM 104 H UNK 0 -15.848 -1.123 -4.920 0.00 0.00 H+0 HETATM 105 H UNK 0 -16.938 -2.415 -4.158 0.00 0.00 H+0 HETATM 106 H UNK 0 -17.339 -0.636 -4.067 0.00 0.00 H+0 HETATM 107 H UNK 0 -14.149 -2.046 -3.571 0.00 0.00 H+0 HETATM 108 H UNK 0 -14.560 0.072 -3.916 0.00 0.00 H+0 HETATM 109 H UNK 0 -15.964 0.851 -3.112 0.00 0.00 H+0 HETATM 110 H UNK 0 -14.855 1.147 -1.067 0.00 0.00 H+0 HETATM 111 H UNK 0 -13.850 1.669 -2.390 0.00 0.00 H+0 HETATM 112 H UNK 0 -13.476 -1.080 -1.074 0.00 0.00 H+0 HETATM 113 H UNK 0 -12.508 -0.300 -2.360 0.00 0.00 H+0 HETATM 114 H UNK 0 -11.114 1.933 -1.612 0.00 0.00 H+0 HETATM 115 H UNK 0 -11.394 2.480 0.149 0.00 0.00 H+0 HETATM 116 H UNK 0 -12.646 2.594 -1.068 0.00 0.00 H+0 HETATM 117 H UNK 0 -13.007 1.532 1.247 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.055 0.164 1.296 0.00 0.00 H+0 HETATM 119 H UNK 0 -11.988 -1.196 0.730 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.796 -1.612 -1.224 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.860 -1.798 0.241 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.546 -1.116 -1.569 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.539 0.222 -2.061 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.179 1.522 1.331 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.657 2.197 0.781 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.047 2.521 -0.237 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.913 1.898 -1.159 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.409 0.768 0.748 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.240 -0.416 -0.581 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.890 -0.813 2.013 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.743 -2.020 0.703 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.526 -2.514 1.107 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.494 -2.538 2.567 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.325 -2.402 2.495 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.648 -1.735 4.145 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.699 -3.036 3.427 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.756 0.604 3.349 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.468 -1.192 1.181 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.349 0.305 0.940 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.577 -0.229 3.361 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.591 1.234 3.089 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.480 1.808 1.026 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.417 1.832 2.428 0.00 0.00 H+0 HETATM 144 H UNK 0 0.096 -0.248 2.748 0.00 0.00 H+0 HETATM 145 H UNK 0 0.625 -1.006 1.241 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.828 -1.633 2.055 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.214 -1.334 -0.230 0.00 0.00 H+0 HETATM 148 H UNK 0 0.588 0.403 -0.361 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.535 1.761 -0.470 0.00 0.00 H+0 HETATM 150 H UNK 0 1.270 1.278 1.969 0.00 0.00 H+0 HETATM 151 H UNK 0 0.156 2.628 1.711 0.00 0.00 H+0 HETATM 152 H UNK 0 1.350 3.377 -0.230 0.00 0.00 H+0 HETATM 153 H UNK 0 2.523 2.070 -0.178 0.00 0.00 H+0 HETATM 154 H UNK 0 2.645 5.239 2.630 0.00 0.00 H+0 HETATM 155 H UNK 0 1.239 4.976 1.594 0.00 0.00 H+0 HETATM 156 H UNK 0 1.423 3.952 3.115 0.00 0.00 H+0 HETATM 157 H UNK 0 2.430 4.982 0.120 0.00 0.00 H+0 HETATM 158 H UNK 0 4.422 3.861 2.704 0.00 0.00 H+0 HETATM 159 H UNK 0 4.804 3.017 1.172 0.00 0.00 H+0 HETATM 160 H UNK 0 3.379 1.772 3.619 0.00 0.00 H+0 HETATM 161 H UNK 0 5.097 1.853 3.323 0.00 0.00 H+0 HETATM 162 H UNK 0 4.138 -0.389 2.682 0.00 0.00 H+0 HETATM 163 H UNK 0 3.231 0.426 1.327 0.00 0.00 H+0 HETATM 164 H UNK 0 3.967 -1.462 0.998 0.00 0.00 H+0 HETATM 165 H UNK 0 4.497 -0.948 -0.603 0.00 0.00 H+0 HETATM 166 H UNK 0 5.630 -1.853 0.566 0.00 0.00 H+0 HETATM 167 H UNK 0 6.235 1.559 -0.142 0.00 0.00 H+0 HETATM 168 H UNK 0 6.387 0.648 2.860 0.00 0.00 H+0 HETATM 169 H UNK 0 6.066 -1.026 2.497 0.00 0.00 H+0 HETATM 170 H UNK 0 8.376 -0.442 2.618 0.00 0.00 H+0 HETATM 171 H UNK 0 8.339 0.747 1.345 0.00 0.00 H+0 HETATM 172 H UNK 0 7.963 -2.298 0.792 0.00 0.00 H+0 HETATM 173 H UNK 0 9.449 -1.376 0.870 0.00 0.00 H+0 HETATM 174 H UNK 0 8.586 1.196 -0.580 0.00 0.00 H+0 HETATM 175 H UNK 0 10.037 0.233 -0.303 0.00 0.00 H+0 HETATM 176 H UNK 0 9.440 0.528 -2.027 0.00 0.00 H+0 HETATM 177 H UNK 0 7.068 0.013 -2.055 0.00 0.00 H+0 HETATM 178 H UNK 0 9.870 -2.354 -0.897 0.00 0.00 H+0 HETATM 179 H UNK 0 8.306 -3.084 -1.150 0.00 0.00 H+0 HETATM 180 H UNK 0 7.991 -2.132 -3.350 0.00 0.00 H+0 HETATM 181 H UNK 0 9.211 -3.384 -3.216 0.00 0.00 H+0 HETATM 182 H UNK 0 9.459 -0.430 -3.958 0.00 0.00 H+0 HETATM 183 H UNK 0 9.706 -1.876 -4.889 0.00 0.00 H+0 HETATM 184 H UNK 0 11.383 -3.265 -4.722 0.00 0.00 H+0 HETATM 185 H UNK 0 12.994 -2.779 -4.137 0.00 0.00 H+0 HETATM 186 H UNK 0 11.840 -3.481 -2.934 0.00 0.00 H+0 HETATM 187 H UNK 0 12.805 -1.057 -4.914 0.00 0.00 H+0 HETATM 188 H UNK 0 11.804 0.342 -2.484 0.00 0.00 H+0 HETATM 189 H UNK 0 11.628 -1.086 -1.469 0.00 0.00 H+0 HETATM 190 H UNK 0 13.742 -1.993 -2.337 0.00 0.00 H+0 HETATM 191 H UNK 0 13.936 -0.461 -3.330 0.00 0.00 H+0 HETATM 192 H UNK 0 13.686 0.854 -1.160 0.00 0.00 H+0 HETATM 193 H UNK 0 13.587 -0.681 -0.271 0.00 0.00 H+0 HETATM 194 H UNK 0 15.050 -2.355 -0.403 0.00 0.00 H+0 HETATM 195 H UNK 0 16.795 -2.078 -0.690 0.00 0.00 H+0 HETATM 196 H UNK 0 15.741 -2.262 -2.091 0.00 0.00 H+0 HETATM 197 H UNK 0 15.918 1.218 -2.208 0.00 0.00 H+0 HETATM 198 H UNK 0 15.685 1.447 0.094 0.00 0.00 H+0 HETATM 199 H UNK 0 15.406 -0.017 1.041 0.00 0.00 H+0 HETATM 200 H UNK 0 17.635 0.871 1.370 0.00 0.00 H+0 HETATM 201 H UNK 0 17.681 -0.781 0.576 0.00 0.00 H+0 HETATM 202 H UNK 0 18.002 1.987 -0.759 0.00 0.00 H+0 HETATM 203 H UNK 0 18.123 0.445 -1.629 0.00 0.00 H+0 HETATM 204 H UNK 0 20.037 0.945 1.882 0.00 0.00 H+0 HETATM 205 H UNK 0 19.079 2.258 1.206 0.00 0.00 H+0 HETATM 206 H UNK 0 20.827 2.253 0.951 0.00 0.00 H+0 HETATM 207 H UNK 0 20.181 2.504 -1.222 0.00 0.00 H+0 HETATM 208 H UNK 0 19.873 -1.074 -1.240 0.00 0.00 H+0 HETATM 209 H UNK 0 19.606 -1.089 0.545 0.00 0.00 H+0 HETATM 210 H UNK 0 22.207 -0.270 -0.804 0.00 0.00 H+0 HETATM 211 H UNK 0 21.848 -1.920 -0.100 0.00 0.00 H+0 HETATM 212 H UNK 0 21.564 -0.803 2.197 0.00 0.00 H+0 HETATM 213 H UNK 0 24.429 0.739 3.134 0.00 0.00 H+0 HETATM 214 H UNK 0 23.095 1.999 3.192 0.00 0.00 H+0 HETATM 215 H UNK 0 22.793 0.299 3.682 0.00 0.00 H+0 HETATM 216 H UNK 0 24.119 0.397 -0.221 0.00 0.00 H+0 HETATM 217 H UNK 0 22.994 1.797 -0.174 0.00 0.00 H+0 HETATM 218 H UNK 0 24.582 1.784 0.791 0.00 0.00 H+0 CONECT 1 2 83 84 CONECT 2 1 3 85 CONECT 3 2 4 5 6 CONECT 4 3 86 87 88 CONECT 5 3 89 CONECT 6 3 7 90 91 CONECT 7 6 8 92 93 CONECT 8 7 9 94 CONECT 9 8 10 11 CONECT 10 9 95 96 97 CONECT 11 9 12 98 99 CONECT 12 11 13 100 101 CONECT 13 12 14 102 103 CONECT 14 13 15 16 17 CONECT 15 14 104 105 106 CONECT 16 14 107 CONECT 17 14 18 108 109 CONECT 18 17 19 110 111 CONECT 19 18 20 112 113 CONECT 20 19 21 22 23 CONECT 21 20 114 115 116 CONECT 22 20 117 CONECT 23 20 24 118 119 CONECT 24 23 25 120 121 CONECT 25 24 26 122 123 CONECT 26 25 27 28 29 CONECT 27 26 124 125 126 CONECT 28 26 127 CONECT 29 26 30 128 129 CONECT 30 29 31 130 131 CONECT 31 30 32 132 133 CONECT 32 31 33 34 35 CONECT 33 32 134 135 136 CONECT 34 32 137 CONECT 35 32 36 138 139 CONECT 36 35 37 140 141 CONECT 37 36 38 142 143 CONECT 38 37 39 40 41 CONECT 39 38 144 145 146 CONECT 40 38 147 CONECT 41 38 42 148 149 CONECT 42 41 43 150 151 CONECT 43 42 44 152 153 CONECT 44 43 45 46 47 CONECT 45 44 154 155 156 CONECT 46 44 157 CONECT 47 44 48 158 159 CONECT 48 47 49 160 161 CONECT 49 48 50 162 163 CONECT 50 49 51 52 53 CONECT 51 50 164 165 166 CONECT 52 50 167 CONECT 53 50 54 168 169 CONECT 54 53 55 170 171 CONECT 55 54 56 172 173 CONECT 56 55 57 58 59 CONECT 57 56 174 175 176 CONECT 58 56 177 CONECT 59 56 60 178 179 CONECT 60 59 61 180 181 CONECT 61 60 62 182 183 CONECT 62 61 63 64 65 CONECT 63 62 184 185 186 CONECT 64 62 187 CONECT 65 62 66 188 189 CONECT 66 65 67 190 191 CONECT 67 66 68 192 193 CONECT 68 67 69 70 71 CONECT 69 68 194 195 196 CONECT 70 68 197 CONECT 71 68 72 198 199 CONECT 72 71 73 200 201 CONECT 73 72 74 202 203 CONECT 74 73 75 76 77 CONECT 75 74 204 205 206 CONECT 76 74 207 CONECT 77 74 78 208 209 CONECT 78 77 79 210 211 CONECT 79 78 80 212 CONECT 80 79 81 82 CONECT 81 80 213 214 215 CONECT 82 80 216 217 218 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 4 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 6 CONECT 91 6 CONECT 92 7 CONECT 93 7 CONECT 94 8 CONECT 95 10 CONECT 96 10 CONECT 97 10 CONECT 98 11 CONECT 99 11 CONECT 100 12 CONECT 101 12 CONECT 102 13 CONECT 103 13 CONECT 104 15 CONECT 105 15 CONECT 106 15 CONECT 107 16 CONECT 108 17 CONECT 109 17 CONECT 110 18 CONECT 111 18 CONECT 112 19 CONECT 113 19 CONECT 114 21 CONECT 115 21 CONECT 116 21 CONECT 117 22 CONECT 118 23 CONECT 119 23 CONECT 120 24 CONECT 121 24 CONECT 122 25 CONECT 123 25 CONECT 124 27 CONECT 125 27 CONECT 126 27 CONECT 127 28 CONECT 128 29 CONECT 129 29 CONECT 130 30 CONECT 131 30 CONECT 132 31 CONECT 133 31 CONECT 134 33 CONECT 135 33 CONECT 136 33 CONECT 137 34 CONECT 138 35 CONECT 139 35 CONECT 140 36 CONECT 141 36 CONECT 142 37 CONECT 143 37 CONECT 144 39 CONECT 145 39 CONECT 146 39 CONECT 147 40 CONECT 148 41 CONECT 149 41 CONECT 150 42 CONECT 151 42 CONECT 152 43 CONECT 153 43 CONECT 154 45 CONECT 155 45 CONECT 156 45 CONECT 157 46 CONECT 158 47 CONECT 159 47 CONECT 160 48 CONECT 161 48 CONECT 162 49 CONECT 163 49 CONECT 164 51 CONECT 165 51 CONECT 166 51 CONECT 167 52 CONECT 168 53 CONECT 169 53 CONECT 170 54 CONECT 171 54 CONECT 172 55 CONECT 173 55 CONECT 174 57 CONECT 175 57 CONECT 176 57 CONECT 177 58 CONECT 178 59 CONECT 179 59 CONECT 180 60 CONECT 181 60 CONECT 182 61 CONECT 183 61 CONECT 184 63 CONECT 185 63 CONECT 186 63 CONECT 187 64 CONECT 188 65 CONECT 189 65 CONECT 190 66 CONECT 191 66 CONECT 192 67 CONECT 193 67 CONECT 194 69 CONECT 195 69 CONECT 196 69 CONECT 197 70 CONECT 198 71 CONECT 199 71 CONECT 200 72 CONECT 201 72 CONECT 202 73 CONECT 203 73 CONECT 204 75 CONECT 205 75 CONECT 206 75 CONECT 207 76 CONECT 208 77 CONECT 209 77 CONECT 210 78 CONECT 211 78 CONECT 212 79 CONECT 213 81 CONECT 214 81 CONECT 215 81 CONECT 216 82 CONECT 217 82 CONECT 218 82 MASTER 0 0 0 0 0 0 0 0 218 0 434 0 END SMILES for NP0001825 (Hypsiziprenol-A14)[H]O[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0001825 (Hypsiziprenol-A14)InChI=1S/C70H136O12/c1-17-59(5,71)34-19-32-58(4)33-20-36-61(7,73)38-22-40-63(9,75)42-24-44-65(11,77)46-26-48-67(13,79)50-28-52-69(15,81)54-30-56-70(16,82)55-29-53-68(14,80)51-27-49-66(12,78)47-25-45-64(10,76)43-23-41-62(8,74)39-21-37-60(6,72)35-18-31-57(2)3/h17,31-32,71-82H,1,18-30,33-56H2,2-16H3/b58-32+/t59-,60-,61+,62+,63-,64+,65+,66-,67+,68+,69-,70-/m1/s1 3D Structure for NP0001825 (Hypsiziprenol-A14) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H136O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1169.8460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1169.00318 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6E,11S,15R,19S,23S,27R,31S,35R,39S,43R,47R,51S)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-1,6,54-triene-3,11,15,19,23,27,31,35,39,43,47,51-dodecol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6E,11S,15R,19S,23S,27R,31S,35R,39S,43R,47R,51S)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-1,6,54-triene-3,11,15,19,23,27,31,35,39,43,47,51-dodecol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC\C(C)=C\CCC(C)(O)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H136O12/c1-17-59(5,71)34-19-32-58(4)33-20-36-61(7,73)38-22-40-63(9,75)42-24-44-65(11,77)46-26-48-67(13,79)50-28-52-69(15,81)54-30-56-70(16,82)55-29-53-68(14,80)51-27-49-66(12,78)47-25-45-64(10,76)43-23-41-62(8,74)39-21-37-60(6,72)35-18-31-57(2)3/h17,31-32,71-82H,1,18-30,33-56H2,2-16H3/b58-32+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VQYRCJJCNPRIPS-MHMNSPPKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA004940 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443636 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101144081 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
